RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density functional theory and uses a real space basis and pseudopotentials.
Grid coalescing is useful not only from a performance standpoint but because it makes grid/processor layouts more flexible. It requires a solid understanding of the code to setup correctly though so adding logic to set it up automatically would make it useful for non-expert users. Perhaps this could be done in the GUI.
elbriggs
commented
1 year ago
Grid coalescing is useful not only from a performance standpoint but because it makes grid/processor layouts more flexible. It requires a solid understanding of the code to setup correctly though so adding logic to set it up automatically would make it useful for non-expert users. Perhaps this could be done in the GUI.